| Title: |
Structure-Related Properties in AlP Nanoparticles Across One- and Two-Dimensional Architectures |
| Authors: |
Fotios I. Michos; Christina Papaspiropoulou; Nikos Aravantinos-Zafiris; Michail M. Sigalas |
| Source: |
Crystals ; Volume 16 ; Issue 1 ; Pages: 70 |
| Publisher Information: |
Multidisciplinary Digital Publishing Institute |
| Publication Year: |
2026 |
| Collection: |
MDPI Open Access Publishing |
| Subject Terms: |
aluminum phosphide nanoparticles; density functional theory; time-dependent DFT; optical absorption; infrared vibrational spectra; shape-dependent properties |
| Description: |
A systematic density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation of aluminum phosphide (AlxPx) nanoparticles with diverse dimensionalities and geometries is presented. Starting from a cubic-like Al4P4 building block, a series of one-dimensional (1D) elongated, two-dimensional (2D) exotic, and extended sheet-like nanostructures was constructed, enabling a unified structure–property analysis across size and topology. Optical absorption and infrared (IR) vibrational spectra were computed and correlated with geometric motifs, revealing pronounced shape-dependent tunability. Compact and highly interconnected 2D architectures exhibit red-shifted absorption and enhanced vibrational polarizability, whereas elongated or low-connectivity motifs lead to blue-shifted optical responses and stiffer vibrational frameworks. Benchmark comparisons indicate that CAM-B3LYP excitation energies closely reproduce reference EOM-CCSD trends for the lowest singlet states. Binding energy and HOMO-UMO gap analyses confirm increasing thermodynamic stability with size and dimensionality, alongside topology-driven electronic modulation. These findings establish AlP nanostructures as highly tunable platforms for optoelectronic and vibrationally active applications. |
| Document Type: |
text |
| File Description: |
application/pdf |
| Language: |
English |
| Relation: |
Inorganic Crystalline Materials; https://dx.doi.org/10.3390/cryst16010070 |
| DOI: |
10.3390/cryst16010070 |
| Availability: |
https://doi.org/10.3390/cryst16010070 |
| Rights: |
https://creativecommons.org/licenses/by/4.0/ |
| Accession Number: |
edsbas.25737F0 |
| Database: |
BASE |